4-(4-fluoro-3,5-dimethylcyclohepta-1,3,5-trien-1-yl)butan-1-amine

C13H20FN — CID 134389747

IUPAC4-(4-fluoro-3,5-dimethylcyclohepta-1,3,5-trien-1-yl)butan-1-amine
SMILESCC1=CCC(CCCCN)=CC(C)=C1F
InChIInChI=1S/C13H20FN/c1-10-6-7-12(5-3-4-8-15)9-11(2)13(10)14/h6,9H,3-5,7-8,15H2,1-2H3
InChIKeyWNYJQTPSQUKDNS-UHFFFAOYSA-N
MW209.31 g/mol
LogP3.64
Rot. Bonds4

About 4-(4-fluoro-3,5-dimethylcyclohepta-1,3,5-trien-1-yl)butan-1-amine

4-(4-fluoro-3,5-dimethylcyclohepta-1,3,5-trien-1-yl)butan-1-amine (PubChem CID 134389747) has the molecular formula C13H20FN and a molecular weight of 209.31 g/mol. Its IUPAC name is 4-(4-fluoro-3,5-dimethylcyclohepta-1,3,5-trien-1-yl)butan-1-amine.

Molecular Properties

Compound Name4-(4-fluoro-3,5-dimethylcyclohepta-1,3,5-trien-1-yl)butan-1-amine
PubChem CID134389747
Molecular FormulaC13H20FN
Molecular Weight209.31 g/mol
Exact Mass209.16
IUPAC Name4-(4-fluoro-3,5-dimethylcyclohepta-1,3,5-trien-1-yl)butan-1-amine
SMILESCC1=CCC(CCCCN)=CC(C)=C1F
InChIInChI=1S/C13H20FN/c1-10-6-7-12(5-3-4-8-15)9-11(2)13(10)14/h6,9H,3-5,7-8,15H2,1-2H3
InChIKeyWNYJQTPSQUKDNS-UHFFFAOYSA-N
XLogP3.64
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3,5-dimethylcyclohepta-1,3,5-trien-1-yl)butan-1-amine?
The IUPAC name of 4-(4-fluoro-3,5-dimethylcyclohepta-1,3,5-trien-1-yl)butan-1-amine (CID 134389747) is 4-(4-fluoro-3,5-dimethylcyclohepta-1,3,5-trien-1-yl)butan-1-amine.
What is the SMILES notation for 4-(4-fluoro-3,5-dimethylcyclohepta-1,3,5-trien-1-yl)butan-1-amine?
The canonical SMILES for 4-(4-fluoro-3,5-dimethylcyclohepta-1,3,5-trien-1-yl)butan-1-amine is CC1=CCC(CCCCN)=CC(C)=C1F.
What is the InChIKey of 4-(4-fluoro-3,5-dimethylcyclohepta-1,3,5-trien-1-yl)butan-1-amine?
The InChIKey is WNYJQTPSQUKDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN/c1-10-6-7-12(5-3-4-8-15)9-11(2)13(10)14/h6,9H,3-5,7-8,15H2,1-2H3.
What are the key properties of 4-(4-fluoro-3,5-dimethylcyclohepta-1,3,5-trien-1-yl)butan-1-amine?
4-(4-fluoro-3,5-dimethylcyclohepta-1,3,5-trien-1-yl)butan-1-amine has a molecular weight of 209.31 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3,5-dimethylcyclohepta-1,3,5-trien-1-yl)butan-1-amine is sourced from PubChem (CID 134389747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).